Shock wave attenuation in a high-entropy alloy with pre-existing dislocation network by Hongcai Xie, Guoxiang Shen, Zhichao Ma, Wei Zhang, Hongwei Zhao, Luquan Ren

Subjects: “…Molecular dynamic…”
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In silico molecular docking and molecular dynamic simulation of agarwood compounds with molecular targets of Alzheimer’s disease  [version 2; peer review: 2 approved, 1 not approved] by Tewin Tencomnao, Krishna Swamy V. K. D, Prem Kumar Borugadda, Vishwambar Vishnu Bhandare, Vishal S. Patil, Phaniendra Alugoju

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Evaluating cutinase from Fusarium oxysporum as a biocatalyst for the degradation of nine synthetic polymer by Maycon Vinicius Damasceno de Oliveira, Gabriel Calandrini, Clauber Henrique Souza da Costa, Carlos Gabriel da Silva de Souza, Cláudio Nahum Alves, José Rogério A. Silva, Anderson H. Lima, Jerônimo Lameira

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Molecular dynamics simulation of wild and mutant proteasome subunit beta type 8 (PSMB8) protein: Implications for restoration of inflammation in experimental autoimmune encephalomyelitis pathogenesis by Shamrat Kumar Paul, Md Saddam, Nisat Tabassum, Mahbub Hasan

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A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations by Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther

“…Furthermore, assessments of molecular electrostatic potential surface (MEPS), density functional theory (DFT), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) were performed, and a few of them appeared to have potential as candidates for oral administration. Molecular dynamics simulations (MDS) with a time step of up to 100 ns were used to confirm that the three docked complexes were more stable. …”
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Discovery of novel PRMT1 inhibitors: a combined approach using AI classification model and traditional virtual screening by Jungan Zhang, Yixin Ren, Yixin Ren, Yun Teng, Han Wu, Jingsu Xue, Lulu Chen, Xiaoyue Song, Yan Li, Ying Zhou, Zongran Pang, Zongran Pang, Hao Wang, Hao Wang, Hao Wang

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Investigating the effect of electric field amplitude on the thermal behavior of paraffin/Cu nanostructure in a tube containing non-connected rotating ribs using molecular dynamics simulation by Ahmed Shawqi Sadeq, Rassol Hamed Rasheed, Shaima Albazzaz, Mohammad N. Fares, Soheil Salahshour, Rozbeh Sabetvand

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Nanobody engineering: computational modelling and design for biomedical and therapeutic applications by Nehad S. El Salamouni, Jordan H. Cater, Lisanne M. Spenkelink, Haibo Yu

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Modulation of the high concentration viscosity of IgG1 antibodies using clinically validated Fc mutations by Joel Heisler, Daniel Kovner, Saeed Izadi, Jonathan Zarzar, Paul J. Carter

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The Effect of Geometrical Shape of Surface Texture on the Rheology and Tribology of Confined Lubricants by Fankai Peng, Ahmad Jabbarzadeh

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NMR and MD Simulations of Non-Ionic Surfactants by Gerd Buntkowsky, Markus Hoffmann

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Mechanisms of breast cancer treatment using Gentiana robusta: evidence from comprehensive bioinformatics investigation by Bo Xiong, Xinxin Zhang, Dongzhi Sangji, Lianghong Ni, Mingjie Fan, Beibei Fan

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Deciphering olfactory receptor binding mechanisms: a structural and dynamic perspective on olfactory receptors by Jingtao Wang, Jingtao Wang, Qidong Zhang, Wu Fan, Qingzhao Shi, Jian Mao, Jianping Xie, Guobi Chai, Guobi Chai, Chenglei Zhang

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Exploring the NANOG-TET2 interaction interface. Effects of a selected mutation and hypothesis on the clinical correlation with anemias by Claudia Testi, Roberta Piacentini, Roberta Piacentini, Alessandro Perrone, Chiara Bartoli, Daniele Leso, Domitilla Pavia, Elisa Pistolesi, Flavio Scipione, Irene Cotronea, Marco Adinolfi Falcone, Marco Ierani, Alberto Boffi, Lorenzo Di Rienzo

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Elucidating the potential of EGFR mutated NSCLC and identifying its multitargeted inhibitors by Anakha D. Rajeeve, Ramasamy Yamuna, P. K. Krishnan Namboori

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Comparative study of the effects of different lipid oxidation simulation systems on the physicochemical properties of proteins isolated from four cultivated walnut (Juglans sigilla... by Wenyun Xiong, Lixin Ding, Wendie Cui, Lei Zhao, Shengbao Cai

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Unbiased picture of the ligand docking process for the hevein protein–oligosaccharide complex by Toshifumi Yui, Takuya Uto

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Antibacterial efficacy and antibiotic sensitivity augmentation potential of selected traditional medicinal plant extracts against Vibrio cholerae O1 E1 Tor Ogawa by Pruthviraj Chavan, Kamakshi Naik, Soumika Ghosal, Rajitha Charla, Rajalakshmi Patil, Jyoti N. Guruputranavar, Vishal S. Patil, Darasaguppe R. Harish, Subarna Roy

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Mechanisms of L-citrulline on phosphodiesterase 5 in erectile dysfunction intervention by Abdulhakeem Olarewaju Sulyman, Olawale Moshood Aliyu, Emmanuel Oladipo Ajani, Yusuf Folohunsho Abdulkareem, Isaac Ade Afe, Fathia Oluwakemi Abdulyakeen, Halimat Yusuf Lukman, Saheed Sabiu, Karishma Singh, Kuben Naidoo

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Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling by Kevser Kübra Kırboğa, Aman Karim, Ecir Uğur Küçüksille, Mithun Rudrapal, Johra Khan, Raghu Ram Achar, Ekaterina Silina, Natalia Manturova, Victor Stupin

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